ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040042

COc1cccc(c1C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)[N+](=O)[O-])OC

Chemical ID:

7040042

Name [?]:

[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl] 2,6-dimethoxybenzoate

SMILES [?]:

COc1cccc(c1C(=O)Oc2ccc(cc2)C(=O)C=Cc3cccc(c3)[N+](=O)[O-])OC

InChi [?]:

InChI=1/C24H19NO7/c1-30-21-7-4-8-22(31-2)23(21)24(27)32-19-12-10-17(11-13-19)20(26)14-9-16-5-3-6-18(15-16)25(28)29/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,32,24,5,23,25,4,6,21,14,16,13,17,20,27,22,15,26,12,18,3,7,8,9,28,19,10,29,30,2,31,11/E:(1,2)(7,8)(10,11)(12,13)(21,22)(28,29)(30,31)/CRV:25.5/rA:32nCOCCCCCCCOOCCCCCCCOCCCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;s7;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉NO₇
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.7222
Area:	686.745
Solvation:	-11.4464
Coulombic:	-55.4484

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	433.41
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.95
LogP (Chemaxon):	4.69

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value